7-hydroxy-8-methyl-15-methylidene-9-oxo-10-oxapentacyclo[12.2.1.01,11.03,8.04,11]heptadec-5-ene-2-carboxylic acid

C19H22O5 — CID 123901079

IUPAC7-hydroxy-8-methyl-15-methylidene-9-oxo-10-oxapentacyclo[12.2.1.01,11.03,8.04,11]heptadec-5-ene-2-carboxylic acid
SMILESC=C1CC23CC1CCC21OC(=O)C2(C)C(O)C=CC1C2C3C(=O)O
InChIInChI=1S/C19H22O5/c1-9-7-18-8-10(9)5-6-19(18)11-3-4-12(20)17(2,16(23)24-19)13(11)14(18)15(21)22/h3-4,10-14,20H,1,5-8H2,2H3,(H,21,22)
InChIKeyJOLIJYYBKOEMLU-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.91
Rot. Bonds1

About 7-hydroxy-8-methyl-15-methylidene-9-oxo-10-oxapentacyclo[12.2.1.01,11.03,8.04,11]heptadec-5-ene-2-carboxylic acid

7-hydroxy-8-methyl-15-methylidene-9-oxo-10-oxapentacyclo[12.2.1.01,11.03,8.04,11]heptadec-5-ene-2-carboxylic acid (PubChem CID 123901079) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is 7-hydroxy-8-methyl-15-methylidene-9-oxo-10-oxapentacyclo[12.2.1.01,11.03,8.04,11]heptadec-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name7-hydroxy-8-methyl-15-methylidene-9-oxo-10-oxapentacyclo[12.2.1.01,11.03,8.04,11]heptadec-5-ene-2-carboxylic acid
PubChem CID123901079
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name7-hydroxy-8-methyl-15-methylidene-9-oxo-10-oxapentacyclo[12.2.1.01,11.03,8.04,11]heptadec-5-ene-2-carboxylic acid
SMILESC=C1CC23CC1CCC21OC(=O)C2(C)C(O)C=CC1C2C3C(=O)O
InChIInChI=1S/C19H22O5/c1-9-7-18-8-10(9)5-6-19(18)11-3-4-12(20)17(2,16(23)24-19)13(11)14(18)15(21)22/h3-4,10-14,20H,1,5-8H2,2H3,(H,21,22)
InChIKeyJOLIJYYBKOEMLU-UHFFFAOYSA-N
XLogP1.91
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-methyl-15-methylidene-9-oxo-10-oxapentacyclo[12.2.1.01,11.03,8.04,11]heptadec-5-ene-2-carboxylic acid?
The IUPAC name of 7-hydroxy-8-methyl-15-methylidene-9-oxo-10-oxapentacyclo[12.2.1.01,11.03,8.04,11]heptadec-5-ene-2-carboxylic acid (CID 123901079) is 7-hydroxy-8-methyl-15-methylidene-9-oxo-10-oxapentacyclo[12.2.1.01,11.03,8.04,11]heptadec-5-ene-2-carboxylic acid.
What is the SMILES notation for 7-hydroxy-8-methyl-15-methylidene-9-oxo-10-oxapentacyclo[12.2.1.01,11.03,8.04,11]heptadec-5-ene-2-carboxylic acid?
The canonical SMILES for 7-hydroxy-8-methyl-15-methylidene-9-oxo-10-oxapentacyclo[12.2.1.01,11.03,8.04,11]heptadec-5-ene-2-carboxylic acid is C=C1CC23CC1CCC21OC(=O)C2(C)C(O)C=CC1C2C3C(=O)O.
What is the InChIKey of 7-hydroxy-8-methyl-15-methylidene-9-oxo-10-oxapentacyclo[12.2.1.01,11.03,8.04,11]heptadec-5-ene-2-carboxylic acid?
The InChIKey is JOLIJYYBKOEMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5/c1-9-7-18-8-10(9)5-6-19(18)11-3-4-12(20)17(2,16(23)24-19)13(11)14(18)15(21)22/h3-4,10-14,20H,1,5-8H2,2H3,(H,21,22).
What are the key properties of 7-hydroxy-8-methyl-15-methylidene-9-oxo-10-oxapentacyclo[12.2.1.01,11.03,8.04,11]heptadec-5-ene-2-carboxylic acid?
7-hydroxy-8-methyl-15-methylidene-9-oxo-10-oxapentacyclo[12.2.1.01,11.03,8.04,11]heptadec-5-ene-2-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 1.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-methyl-15-methylidene-9-oxo-10-oxapentacyclo[12.2.1.01,11.03,8.04,11]heptadec-5-ene-2-carboxylic acid is sourced from PubChem (CID 123901079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).